N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide

C23H26IN3O3S — CID 43999001

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3I)sc2c1
InChIInChI=1S/C23H26IN3O3S/c1-2-30-17-8-9-20-21(16-17)31-23(25-20)27(11-5-10-26-12-14-29-15-13-26)22(28)18-6-3-4-7-19(18)24/h3-4,6-9,16H,2,5,10-15H2,1H3
InChIKeyWNSZKQLTOGBHBY-UHFFFAOYSA-N
MW551.45 g/mol
LogP4.67
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999001) has the molecular formula C23H26IN3O3S and a molecular weight of 551.45 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43999001
Molecular FormulaC23H26IN3O3S
Molecular Weight551.45 g/mol
Exact Mass551.07
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3I)sc2c1
InChIInChI=1S/C23H26IN3O3S/c1-2-30-17-8-9-20-21(16-17)31-23(25-20)27(11-5-10-26-12-14-29-15-13-26)22(28)18-6-3-4-7-19(18)24/h3-4,6-9,16H,2,5,10-15H2,1H3
InChIKeyWNSZKQLTOGBHBY-UHFFFAOYSA-N
XLogP4.67
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071009
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide
CID 43998981
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999114
2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-3-carboxamide;hydrochloride
CID 44935454
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44935347
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodobenzamide;hydrochloride
CID 16896536
2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide
CID 29138009
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)furan-3-carboxamide
CID 43998089
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138026
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138027
4-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070618
4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071589

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999001) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide is CCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3I)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is WNSZKQLTOGBHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN3O3S/c1-2-30-17-8-9-20-21(16-17)31-23(25-20)27(11-5-10-26-12-14-29-15-13-26)22(28)18-6-3-4-7-19(18)24/h3-4,6-9,16H,2,5,10-15H2,1H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 551.45 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).